AuAl2 and PtAl2 as potential plasmonic materials

Highlights: •The electronic structure dielectric functions of PtAl2, AuAl2 and intermediate alloys were calculated. •The experimental reflectivity and EELS for PtAl2 showed good agreement with the theoretical spectra. •The yellow color of PtAl2 is associated with a bulk plasmon at 3 eV. •These materials are good candidates for applications in plasmonics. -- Abstract: The dielectric functions of PtAl2, AuAl2 and hypothetical intermediate alloys of the two in the form of AuxPt1−xAl2 were calculated from first principles using density functional theory (DFT) and the random phase approximation (RPA). From these, the reflectivity, electron energy-loss spectra (EELS) and small sphere extinction spectra are predicted. The experimental reflectivity and EELS were measured for PtAl2 and showed good agreement with the theoretical spectra. The yellow color of PtAl2 is associated with a bulk plasmon at 3 eV. We predict that the optical properties of hypothetical intermediate alloys would show a smooth evolution with composition. The details of this change can be understood by examination of the underlying density of states (DOS). The predicted small sphere extinction spectra and quality factors show a strong surface plasmon resonance for these materials, with PtAl2 having the optimum performance. The results indicate that these materials are good candidates for applications in plasmonics